Quantum dynamics study of H plus DBr and D plus HBr reaction
文献类型：期刊论文
| 作者 | Zhang, Ai Jie1; Jia, JianFeng1; Wu, Hai Shun1; He, Guo Zhong2 |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2014-09-01 |
| 卷号 | 20期号:9 |
| 关键词 | Nonadiabatic effect Potential energy surface Time-dependent wave-packet |
| 英文摘要 | time-dependent quantum wave packet calculations have been performed for the h + dbr and d + hbr reaction using the recent diabatic potential energy surfaces. reaction probabilities, integral cross sections, and rate constants are obtained. the results show that the isotopic effects have an influence on the nonadiabatic effect which is generally inversely proportional to the atom mass. the calculated rate constants are in good overall agreement with experimental values, indicating that the ab initio surfaces are accurate to describe the isotopic effects. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences ; technology |
| 类目[WOS] | biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications |
| 研究领域[WOS] | biochemistry & molecular biology ; biophysics ; chemistry ; computer science |
| 关键词[WOS] | potential-energy surfaces ; chemical-reactions ; h+hbr reaction ; products ; hydrogen |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341865300002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145757]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Shanxi Normal Univ, Sch Chem & Mat Sci, Magnet Informat Mat Minist Educ, Key Lab Magnet Mol, Linfen 041004, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,et al. Quantum dynamics study of H plus DBr and D plus HBr reaction[J]. journal of molecular modeling,2014,20(9). |
| APA | Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,&He, Guo Zhong.(2014).Quantum dynamics study of H plus DBr and D plus HBr reaction.journal of molecular modeling,20(9). |
| MLA | Zhang, Ai Jie,et al."Quantum dynamics study of H plus DBr and D plus HBr reaction".journal of molecular modeling 20.9(2014). |
入库方式： OAI收割
来源：大连化学物理研究所
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